MMsINC Database Search


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MMsINC code: MMs00345910

Type: Ionized
Formula: C₁₄H₁₇ClNO₅S-

SMILES:

Clc1cc(S(=O)(=O)N2CCC(CC2)C(=O)[O-])ccc1OCC

InChI:

InChI=1/C14H18ClNO5S/c1-2-21-13-4-3-11(9-12(13)15)22(19,20)16-7-5-10(6-8-16)14(17)18/h3-4,9-10H,2,5-8H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4982 kcal/mol

Physical Properties
Molecular Weight: 346.811 g/mol	logS: -2.97547	SlogP: 0.8893	Reactive groups: 0

Topological Properties
Globularity: 0.130717	Sterimol/B1: 3.63887	Sterimol/B2: 4.25167	Sterimol/B3: 4.76133
Sterimol/B4: 6.65358	Sterimol/L: 15.7121

Surface and Volume Properties
Accessible surface: 543.847	Positive charged surface: 295.647	Negative charged surface: 248.2	Volume: 292.5
Hydrophobic surface: 372.473	Hydrophilic surface: 171.374

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00345909
ASINEX-ZINC04511264